(3S,4S)-4-(morpholin-4-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-ol

• ChemBase编号: 379626
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: [C@H]1([C@H](CN(C1)CCC1=C(CCCC1(C)C)C)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C19H34N2O2/c1-15-5-4-7-19(2,3)16(15)6-8-20-13-17(18(22)14-20)21-9-11-23-12-10-21/h17-18,22H,4-14H2,1-3H3/t17-,18-/m0/s1
• InChIKey: AMMALYVOAPJMMN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -1.36
• 极化表面积: 35.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.1856575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.252559
• LogD (pH = 7.4): -0.009276801
• Log P: 2.153967
• 摩尔折射率: 95.3241 cm^3
• 极化性: 37.6648 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4