1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 464367
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@]12(CN(C(=O)CN3Cc4c(CC3)cccc4)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O2/c24-15-20-8-3-9-21-18(20)7-11-23(14-20)19(25)13-22-10-6-16-4-1-2-5-17(16)12-22/h1-2,4-5,18,21,24H,3,6-15H2/t18-,20-/m1/s1
• InChIKey: BWRSMLZHKDOMGN-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: [(4aS*,8aR*)-6-(3,4-dihydro-2(1H)-isoquinolinylacetyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4710765
• LogD (pH = 7.4): -2.1185334
• Log P: 0.37862188
• 摩尔折射率: 99.1703 cm^3
• 极化性: 38.72322 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3