(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

• ChemBase编号: 613409
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: [C@H]12[C@@H](C(=O)N3CCC(c4c(cn[nH]4)CC)CC3)[C@H]3O[C@]1(CN(C2=O)CCN)CC3
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C21H31N5O3/c1-2-13-11-23-24-18(13)14-4-8-25(9-5-14)19(27)16-15-3-6-21(29-15)12-26(10-7-22)20(28)17(16)21/h11,14-17H,2-10,12,22H2,1H3,(H,23,24)/t15-,16-,17+,21-/m0/s1
• InChIKey: LNQXTHOHVTYNJT-OPOADAIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• IUPAC传统名: (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• 别名: (3aR*,6S*,7R*,7aS*)-2-(2-aminoethyl)-7-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}hexahydro-3a,6-epoxyisoindol-1(4H)-one

理论计算性质

JChem

• Acid pKa: 15.274102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5159214
• LogD (pH = 7.4): -2.316077
• Log P: -0.5755279
• 摩尔折射率: 108.778 cm^3
• 极化性: 41.966976 Å^3
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.85
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 5