(1R,7S)-6-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 386200
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C12C(C(=O)N3CC=C(CC3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: CC1=CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2
• InChI: InChI=1S/C21H23N3O3/c1-14-5-9-23(10-6-14)19(25)17-16-4-7-21(27-16)13-24(20(26)18(17)21)12-15-3-2-8-22-11-15/h2-5,7-8,11,16-18H,6,9-10,12-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: ATHDSUALIGTBLB-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.345669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11817983
• LogD (pH = 7.4): 0.1894428
• Log P: 0.19045243
• 摩尔折射率: 101.4094 cm^3
• 极化性: 38.615765 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.91
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3