(4aS,8aR)-1-(3-aminopropyl)-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 790747
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H29N5O/c1-15-22-17(19-5-2-3-10-24(15)19)14-23-12-8-18-16(13-23)6-7-20(26)25(18)11-4-9-21/h2-3,5,10,16,18H,4,6-9,11-14,21H2,1H3/t16-,18+/m0/s1
• InChIKey: UNADDYADJFCQFT-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.912691
• LogD (pH = 7.4): -3.7805212
• Log P: -0.6544197
• 摩尔折射率: 103.9755 cm^3
• 极化性: 40.62512 Å^3
• 极化表面积: 66.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.33
• 极化表面积: 66.87 Å^2
• 可自由旋转的化学键: 5