N-[(2R,3R)-1'-(isoquinolin-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 850300
• 分子式: C29H29N3O2S
• 平均质量: 483.62446
• 单一同位素质量: 483.19804818
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1c3c(cncc3)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)Cc1cccc3c1ccnc3)cccc2
• InChI: InChI=1S/C29H29N3O2S/c1-34-27-26(31-28(33)22-10-16-35-19-22)24-7-2-3-8-25(24)29(27)11-14-32(15-12-29)18-21-6-4-5-20-17-30-13-9-23(20)21/h2-10,13,16-17,19,26-27H,11-12,14-15,18H2,1H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: GMEUGYHXZIYJDP-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(isoquinolin-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(isoquinolin-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(5-isoquinolinylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.844332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2623249
• LogD (pH = 7.4): 3.1267872
• Log P: 4.1472793
• 摩尔折射率: 139.7455 cm^3
• 极化性: 54.96147 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4