1-[(2R,3R)-1'-(cyclopropylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-5-one

• ChemBase编号: 620379
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(=O)NCC1)O)CCN(CC1CC1)CC2
• Canonical SMILES: O=C1NCCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CC1CC1
• InChI: InChI=1S/C22H31N3O2/c26-19-7-11-25(14-10-23-19)20-17-3-1-2-4-18(17)22(21(20)27)8-12-24(13-9-22)15-16-5-6-16/h1-4,16,20-21,27H,5-15H2,(H,23,26)/t20-,21+/m1/s1
• InChIKey: JJDHLZIERITCGJ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-1'-(cyclopropylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2R,3R)-1'-(cyclopropylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-5-one
• 别名: 1-[(2R*,3R*)-1'-(cyclopropylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.808793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.000808
• LogD (pH = 7.4): -1.8918786
• Log P: 1.1108224
• 摩尔折射率: 106.4135 cm^3
• 极化性: 41.674133 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3