1'-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 414415
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCC2(C=Cc3c2cccc3)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC2(CC1)C=Cc1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H36N4O2/c1-2-13-32-25-8-7-22(20-23(25)26(29-32)27(33)31-16-18-34-19-17-31)30-14-11-28(12-15-30)10-9-21-5-3-4-6-24(21)28/h3-6,9-10,22H,2,7-8,11-20H2,1H3
• InChIKey: GHXKJXMCSKHVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[3-(4-morpholinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3731438
• LogD (pH = 7.4): 1.911498
• Log P: 3.6258645
• 摩尔折射率: 148.3346 cm^3
• 极化性: 51.615322 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.45
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2