9-(cyclopropylmethyl)-4-[(3-hydroxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 625153
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cc(O)ccc2)C)CC1)CC1CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H31N3O2/c1-22-11-12-23(14-18-3-2-4-19(25)13-18)16-21(22)8-7-20(26)24(10-9-21)15-17-5-6-17/h2-4,13,17,25H,5-12,14-16H2,1H3
• InChIKey: SAJNXHPQUVZTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(3-hydroxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(3-hydroxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(3-hydroxybenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.29960507
• Log P: 1.3861638
• 摩尔折射率: 104.1845 cm^3
• 极化性: 40.629055 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.525359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3585774

Provided by Chembridge

• Log P: 1.44
• LOG S: -2.46
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1