(3S,4S)-1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 653553
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C19H26N4O3/c1-12(2)26-17-11-23(10-15(17)24)19-13-5-7-20-8-6-14(13)21-18(22-19)16-4-3-9-25-16/h3-4,9,12,15,17,20,24H,5-8,10-11H2,1-2H3/t15-,17-/m0/s1
• InChIKey: VPOFVFOFPGSXAM-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.773365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1915083
• LogD (pH = 7.4): 0.009972802
• Log P: 2.085404
• 摩尔折射率: 109.8758 cm^3
• 极化性: 38.31975 Å^3
• 极化表面积: 83.65 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: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -0.39
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 4