methyl (2S)-1-({4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 639333
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(C3CCN(CC3)CCc3ccccc3)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C29H39N3O3/c1-34-29(33)27-8-5-14-32(27)21-24-9-10-28-25(20-24)22-31(18-19-35-28)26-12-16-30(17-13-26)15-11-23-6-3-2-4-7-23/h2-4,6-7,9-10,20,26-27H,5,8,11-19,21-22H2,1H3/t27-/m0/s1
• InChIKey: YBMDHMQLMMXNSB-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({4-[1-(2-phenylethyl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[1-(2-phenylethyl)-4-piperidinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.611651
• LogD (pH = 7.4): 1.6166129
• Log P: 3.8084147
• 摩尔折射率: 140.5963 cm^3
• 极化性: 54.992085 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.02
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7