8-(1-hydroxypropan-2-yl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 755904
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H27N3O3/c1-16(15-26)24-11-9-22(10-12-24)20(27)25(21(28)23(22)2)14-17-7-8-18-5-3-4-6-19(18)13-17/h3-8,13,16,26H,9-12,14-15H2,1-2H3
• InChIKey: HQDGTWDZAQTCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-1-methyl-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.121561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4065012
• LogD (pH = 7.4): 0.26220527
• Log P: 1.6925079
• 摩尔折射率: 108.1043 cm^3
• 极化性: 43.0318 Å^3
• 极化表面积: 64.09 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: 1.72
• LOG S: -3.46
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4