[(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 627094
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C20H29N3O3/c24-14-17-13-23(12-16(17)11-22-7-9-26-10-8-22)20(25)18-5-1-3-15-4-2-6-21-19(15)18/h1,3,5,16-17,21,24H,2,4,6-14H2/t16-,17-/m1/s1
• InChIKey: NBSHREZSPNPTCJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• 摩尔折射率: 103.9795 cm^3
• 极化性: 38.82427 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9359036
• LogD (pH = 7.4): 0.5222323
• Log P: 0.714219

Provided by Chembridge

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.29