methyl (2S,3S)-2-[(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)amino]-3-methylpentanoate

• ChemBase编号: 428121
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(N[C@H](C(=O)OC)[C@H](CC)C)CC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H35N3O5/c1-4-18(2)25(27(32)33-3)29-21-11-13-30(14-12-21)22-8-6-20(7-9-22)26(31)28-16-19-5-10-23-24(15-19)35-17-34-23/h5-10,15,18,21,25,29H,4,11-14,16-17H2,1-3H3,(H,28,31)/t18-,25-/m0/s1
• InChIKey: CDJWMYYKNBDQRU-BVZFJXPGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-[(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)amino]-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-[(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)amino]-3-methylpentanoate
• 别名: methyl N-[1-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}phenyl)-4-piperidinyl]-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 15.680733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1692324
• LogD (pH = 7.4): 3.5274203
• Log P: 3.6717763
• 摩尔折射率: 133.9418 cm^3
• 极化性: 51.865356 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.2
• LOG S: -5.28
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8