(4aS,8aS)-2-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 762665
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H33N5O2/c1-27-13-11-22-19-23-17-6-10-21-9-5-16(17)18(24-19)25-12-8-20(26)7-3-2-4-15(20)14-25/h15,21,26H,2-14H2,1H3,(H,22,23,24)/t15-,20-/m0/s1
• InChIKey: AMERCIOKRZBXNF-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-{2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.433278
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1497934
• LogD (pH = 7.4): -0.8096963
• Log P: 1.3548725
• 摩尔折射率: 109.4842 cm^3
• 极化性: 40.783756 Å^3
• 极化表面积: 82.54 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: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -1.43
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 5