(3S,4S)-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 325127
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)Cc1cc(c(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C21H34N2O4/c1-16(2)27-21-15-23(14-18(21)24)13-17-6-7-19(20(12-17)25-3)26-11-10-22-8-4-5-9-22/h6-7,12,16,18,21,24H,4-5,8-11,13-15H2,1-3H3/t18-,21-/m0/s1
• InChIKey: ZYCYBIOMWHRFPU-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.790142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0924723
• LogD (pH = 7.4): 0.33256036
• Log P: 2.0080566
• 摩尔折射率: 106.9618 cm^3
• 极化性: 42.20877 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.42
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9