2-cyclopropyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 500060
• 分子式: C23H31N3S
• 平均质量: 381.57734
• 单一同位素质量: 381.22386901
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(Cc1nc(sc1)C)CC2)c1ccccc1
• Canonical SMILES: Cc1scc(n1)CN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H31N3S/c1-18-24-21(16-27-18)15-25-11-9-23(10-12-25)13-20(19-5-3-2-4-6-19)14-26(17-23)22-7-8-22/h2-6,16,20,22H,7-15,17H2,1H3
• InChIKey: UJWNRDJPNDDALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6796621
• LogD (pH = 7.4): 1.0533929
• Log P: 3.5787568
• 摩尔折射率: 113.042 cm^3
• 极化性: 44.196827 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 3.84
• LOG S: -4.25
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4