(3S,4S)-1-(7-methoxy-4-methylquinazolin-2-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 571045
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCCCC2)nc2c(c(n1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-13-15-7-6-14(25-2)10-16(15)21-19(20-13)23-11-17(18(24)12-23)22-8-4-3-5-9-22/h6-7,10,17-18,24H,3-5,8-9,11-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: PNMBSHKEJKIFAP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(7-methoxy-4-methylquinazolin-2-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(7-methoxy-4-methylquinazolin-2-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(7-methoxy-4-methylquinazolin-2-yl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62837243
• LogD (pH = 7.4): 1.1255956
• Log P: 2.312509
• 摩尔折射率: 98.0546 cm^3
• 极化性: 38.726604 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.33
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3