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

• ChemBase编号: 821775
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(N2C[C@H]3[C@@H](C2)CC=CC3)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H28N4O/c1-2-24-13-18-21-17-8-10-20-9-7-16(17)19(22-18)23-11-14-5-3-4-6-15(14)12-23/h3-4,14-15,20H,2,5-13H2,1H3/t14-,15+
• InChIKey: IRMUVJPRDGXPKV-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[2-(ethoxymethyl)-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-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 2-(ethoxymethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65875
• LogD (pH = 7.4): 0.5447466
• Log P: 2.6179998
• 摩尔折射率: 99.0262 cm^3
• 极化性: 36.927723 Å^3
• 极化表面积: 50.28 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: 2.1
• LOG S: -2.38
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4