(3S,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 337572
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-23-19-10-15-4-2-3-14(15)9-16(19)11-20-12-17(18(22)13-20)21-5-7-24-8-6-21/h9-10,17-18,22H,2-8,11-13H2,1H3/t17-,18-/m0/s1
• InChIKey: VZAWKVSVXYXCEM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8242475
• LogD (pH = 7.4): 0.9540392
• Log P: 1.8227081
• 摩尔折射率: 94.7024 cm^3
• 极化性: 36.96241 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3