(3R)-3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 398830
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C2CCN(C(=O)[C@@H]3NCc4c(C3)cccc4)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-15-13-24(14-16(2)26-15)19-7-9-23(10-8-19)21(25)20-11-17-5-3-4-6-18(17)12-22-20/h3-6,15-16,19-20,22H,7-14H2,1-2H3/t15-,16+,20-/m1/s1
• InChIKey: RJJQRFBBEMXUSS-GQIGUUNPSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: (3R)-3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• 别名: (3R)-3-({4-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2867103
• LogD (pH = 7.4): 0.20439555
• Log P: 1.543288
• 摩尔折射率: 103.4243 cm^3
• 极化性: 40.71553 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2