(3R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 709995
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H25NO3/c1-17(2)10-19(11-18(17,3)21)16(20)14-8-12-6-5-7-13(12)9-15(14)22-4/h8-9,21H,5-7,10-11H2,1-4H3/t18-/m0/s1
• InChIKey: WORXPSUKOJJJES-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.631604
• LogD (pH = 7.4): 2.6316042
• Log P: 2.6316042
• 摩尔折射率: 86.5306 cm^3
• 极化性: 33.10278 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.35
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2