(3aR,7aS)-2-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 323150
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(nc(nc2c1CCNCC2)C1CC1)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1C[C@@H]2[C@H](C1)CC=CC2)C1CC1
• InChI: InChI=1S/C19H26N4/c1-2-4-15-12-23(11-14(15)3-1)19-16-7-9-20-10-8-17(16)21-18(22-19)13-5-6-13/h1-2,13-15,20H,3-12H2/t14-,15+
• InChIKey: CWROWQRIJMVENE-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 2-cyclopropyl-4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10138182
• LogD (pH = 7.4): 1.0949754
• Log P: 3.2129827
• 摩尔折射率: 95.2234 cm^3
• 极化性: 35.43553 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.25
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2