9-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 771020
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ccc(cc2)OC)C)CC1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H33N3O2/c1-23-13-14-24(15-18-5-7-20(27-2)8-6-18)17-22(23)10-9-21(26)25(12-11-22)16-19-3-4-19/h5-8,19H,3-4,9-17H2,1-2H3
• InChIKey: QTWVHJMHPKVMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(4-methoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2548648
• LogD (pH = 7.4): 0.38034472
• Log P: 1.9007055
• 摩尔折射率: 108.6668 cm^3
• 极化性: 42.544563 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5