2-[(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]acetamide

• ChemBase编号: 838988
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@@]12([C@H](N(CC(=O)N)CCC2)CCN(C1)C1Cc2c(C1)cccc2)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C1Cc2c(C1)cccc2)CC(=O)N
• InChI: InChI=1S/C20H29N3O2/c21-19(25)12-22-8-3-7-20(14-24)13-23(9-6-18(20)22)17-10-15-4-1-2-5-16(15)11-17/h1-2,4-5,17-18,24H,3,6-14H2,(H2,21,25)/t18-,20-/m1/s1
• InChIKey: SKRLQDIWYONULQ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]acetamide
• IUPAC传统名: 2-[(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-4a-(hydroxymethyl)-hexahydro-2H-1,6-naphthyridin-1-yl]acetamide
• 别名: 2-[(4aS*,8aR*)-6-(2,3-dihydro-1H-inden-2-yl)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.998627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2782593
• LogD (pH = 7.4): -1.6664315
• Log P: 0.66274595
• 摩尔折射率: 99.0968 cm^3
• 极化性: 38.648014 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 4