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

• ChemBase编号: 586513
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: [C@H]1(NC(=O)c2cc3nc[nH]c3cc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc3c(c2)nc[nH]3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-28-20-19(26-21(27)14-6-7-17-18(12-14)25-13-24-17)15-4-2-3-5-16(15)22(20)8-10-23-11-9-22/h2-7,12-13,19-20,23H,8-11H2,1H3,(H,24,25)(H,26,27)/t19-,20+/m1/s1
• InChIKey: KUJYWBYZCGPVDB-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.76143
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5421883
• LogD (pH = 7.4): -0.7467633
• Log P: 1.6687517
• 摩尔折射率: 107.3496 cm^3
• 极化性: 42.56694 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.39
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3