2-cycloheptyl-4-{4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 429230
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2[C@H](CO)CCC2)CC1)C1CCCCCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C26H35N3O4/c30-17-20-9-6-14-28(20)24(31)18-12-15-27(16-13-18)22-11-5-10-21-23(22)26(33)29(25(21)32)19-7-3-1-2-4-8-19/h5,10-11,18-20,30H,1-4,6-9,12-17H2/t20-/m0/s1
• InChIKey: XPORHOSLSAQTRK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptyl-4-{4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cycloheptyl-4-{4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-cycloheptyl-4-(4-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.094469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.757843
• LogD (pH = 7.4): 2.7579634
• Log P: 2.7579648
• 摩尔折射率: 127.7563 cm^3
• 极化性: 48.083656 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.37
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4