7-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(cyclopropylmethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 863469
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C[C@H]1[C@@H]3N(CCC1)CCCC3)CC2
• Canonical SMILES: O=c1[nH]c(CC2CC2)nc2c1CCN(C2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32N4O/c26-21-17-8-11-24(14-18(17)22-20(23-21)12-15-6-7-15)13-16-4-3-10-25-9-2-1-5-19(16)25/h15-16,19H,1-14H2,(H,22,23,26)/t16-,19+/m0/s1
• InChIKey: KFAFOQKEVIBIHZ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(cyclopropylmethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(cyclopropylmethyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.955692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.354898
• LogD (pH = 7.4): -0.43836805
• Log P: 1.0167218
• 摩尔折射率: 105.0216 cm^3
• 极化性: 40.511223 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 3.2
• LOG S: -4.53
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4