(1R,5S,6R,7S)-3-(2-aminoethyl)-N-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

• ChemBase编号: 747867
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@H]12[C@@H](C(=O)N(CCc3ncccc3)C)[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)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H26N4O3/c1-22(10-6-13-4-2-3-9-21-13)17(24)15-14-5-7-19(26-14)12-23(11-8-20)18(25)16(15)19/h2-4,9,14-16H,5-8,10-12,20H2,1H3/t14-,15-,16+,19-/m0/s1
• InChIKey: VUFMHLCINWFFAM-GGXPGOJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-3-(2-aminoethyl)-N-methyl-4-oxo-N-(2-pyridin-2-ylethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.132727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.109882
• LogD (pH = 7.4): -2.866785
• Log P: -1.1256533
• 摩尔折射率: 95.3412 cm^3
• 极化性: 37.685024 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.34
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6