(4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 560140
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc4c(cc3)CCC4)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H29N3O2/c22-10-2-11-24-19-9-12-23(14-18(19)7-8-20(24)25)21(26)17-6-5-15-3-1-4-16(15)13-17/h5-6,13,18-19H,1-4,7-12,14,22H2/t18-,19+/m0/s1
• InChIKey: OFLLPWVWFUCSPI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9413549
• LogD (pH = 7.4): -1.2170447
• Log P: 1.067165
• 摩尔折射率: 102.9886 cm^3
• 极化性: 39.33393 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.9
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4