7-(cyclopropylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 854715
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H26N2O2/c22-17-4-1-3-16(11-17)12-20-10-8-19(14-20)7-2-9-21(18(19)23)13-15-5-6-15/h1,3-4,11,15,22H,2,5-10,12-14H2
• InChIKey: SBVHPVNMKDTWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(3-hydroxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.667618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9213407
• LogD (pH = 7.4): 0.5961878
• Log P: 1.8016727
• 摩尔折射率: 91.1365 cm^3
• 极化性: 35.417404 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.77
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4